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CID 28826180

PubChem CID
28826180
Structure
CID 28826180_small.png
Molecular Formula
Status
Non-live
Molecular Weight
262.30 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28826180.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzaldehyde

2.1.2 InChI

InChI=1S/C14H18N2O3/c1-10-5-11(2)8-15(7-10)14-4-3-13(16(18)19)6-12(14)9-17/h3-4,6,9-11H,5,7-8H2,1-2H3/t10-,11-/m0/s1

2.1.3 InChIKey

ZIYRFRFFMDFOCX-QWRGUYRKSA-N

2.1.4 SMILES

C[C@H]1C[C@@H](CN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])C=O)C

2.2 Molecular Formula

C14H18N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
262.30 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
262.13174244 g/mol
Property Name
Monoisotopic Mass
Property Value
262.13174244 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.1 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
332
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS